import os import IMP import IMP.em import IMP.test import IMP.core class Tests(IMP.test.TestCase): """Class to test EM correlation restraint""" def load_density_map(self): ### Note: This test used to work with in.em, we moved to mrc ### as it was not clear how to save origin in em format. ### Resolve with Frido. self.mrw = IMP.em.MRCReaderWriter() self.scene = IMP.em.read_map(self.get_input_file_name("in.mrc"), self.mrw) self.scene.get_header_writable().set_resolution(3.) header = self.scene.get_header() self.assertEqual(header.get_nx(), 33) self.assertEqual(header.get_ny(), 33) self.assertEqual(header.get_nz(), 33) def load_particles(self): self.radius_key = IMP.core.XYZR.get_radius_key() self.weight_key = IMP.atom.Mass.get_mass_key() protein_key = IMP.FloatKey("protein") id_key = IMP.FloatKey("id") self.particles = [] origin = 3.0 self.particles.append(self.create_point_particle(self.imp_model, 9.+origin, 9.+origin, 9.+origin)) self.particles.append(self.create_point_particle(self.imp_model, 12.+origin, 3.+origin, 3.+origin)) self.particles.append(self.create_point_particle(self.imp_model, 3.+origin, 12.+origin, 12.+origin)) p1 = self.particles[0] p1.add_attribute(self.radius_key, 1.0) p1.add_attribute(self.weight_key, 1.0) p1.add_attribute(protein_key, 1) p1.add_attribute(id_key, 1) p1 = self.particles[1] p1.add_attribute(self.radius_key, 1.0) p1.add_attribute(self.weight_key, 1.0) p1.add_attribute(protein_key, 1) p1.add_attribute(id_key, 2) p1 = self.particles[2] p1.add_attribute(self.radius_key, 1.0) p1.add_attribute(self.weight_key, 1.0) p1.add_attribute(protein_key, 1) p1.add_attribute(id_key, 3) def setUp(self): """Build test model and optimizer""" IMP.test.TestCase.setUp(self) IMP.base.set_log_level(IMP.base.VERBOSE) self.imp_model = IMP.Model() self.restraint_sets = [] self.rsrs = [] self.load_density_map() self.load_particles() self.opt = IMP.core.ConjugateGradients() def test_load_nonexistent_file(self): """Check that load of nonexistent file is handled cleanly""" # scene = EM.DensityMap() # erw = EM.EMReaderWriter() # self.assertRaises(IOError, scene.Read, "/not/exist/foo", erw) def test_em_fit(self): """Check that correlation of particles with their own density is 1""" for p in self.particles: print "is rigid body?",IMP.core.RigidBody.particle_is_instance(p) r = IMP.em.FitRestraint(self.particles,self.scene) self.imp_model.add_restraint(r) score = self.imp_model.evaluate(False) print "EM score (1-CC) = "+str(score) self.assertLess(score, 0.05, "the correlation score is not correct") def test_cast(self): """Make sure that we can cast Restraint* to FitRestraint*""" m = self.imp_model r1 = IMP.em.FitRestraint(self.particles,self.scene) sf = IMP.core.Harmonic(10.0, 0.1) r2 = IMP.core.DistanceRestraint(sf, self.particles[0], self.particles[1]) m.add_restraint(r1) m.add_restraint(r2) r1 = m.get_restraint(0) r2 = m.get_restraint(1) self.assertIsInstance(IMP.em.FitRestraint.cast(r1), IMP.em.FitRestraint) self.assertIsNone(IMP.em.FitRestraint.cast(r2)) def test_get_methods(self): """Check FitRestraint's get methods""" r1 = IMP.em.FitRestraint(self.particles,self.scene) self.assertIsInstance(r1.get_model_dens_map(), IMP.em.SampledDensityMap) if __name__ == '__main__': IMP.test.main()